FMO DATABASE

FMODB ID: N6KLQ

Calculation Name: 1AP8-A-Other549

Preferred Name:

Target Type:

Ligand Name: 7n-methyl-8-hydroguanosine-5'-diphosphate

Ligand 3-letter code: M7G

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1AP8

Chain ID: A

ChEMBL ID:

UniProt ID: P07260

Base Structure: SolutionNMR

Registration Date: 2025-10-11

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	213
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2406072.604283
FMO2-HF: Nuclear repulsion	2322608.614749
FMO2-HF: Total energy	-83463.989533
FMO2-MP2: Total energy	-83713.896725

3D Structure Molmil

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:1:MET)

Summations of interaction energy for fragment #1(A:1:MET)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-79.454	-77.39	0.04	-0.753	-1.351	-0.002

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.843 / q_NPA : 0.906

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	VAL	0	-0.033	-0.022	3.150	0.152	2.216	0.040	-0.753	-1.351	-0.002
4	A	4	GLU	-1	-0.869	-0.928	5.749	-28.940	-28.940	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.962	-0.971	9.590	-20.351	-20.351	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.043	-0.028	12.725	0.291	0.291	0.000	0.000	0.000	0.000
7	A	7	SER	0	-0.003	0.004	15.431	1.101	1.101	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.964	0.982	18.323	14.860	14.860	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.968	0.981	19.974	13.423	13.423	0.000	0.000	0.000	0.000
10	A	10	PHE	0	-0.038	-0.033	23.413	-0.273	-0.273	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.941	-0.988	25.751	-9.939	-9.939	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.918	-0.934	28.668	-10.678	-10.678	0.000	0.000	0.000	0.000
13	A	13	ASN	0	-0.045	-0.018	30.654	-0.055	-0.055	0.000	0.000	0.000	0.000
14	A	14	VAL	0	0.032	0.010	33.470	0.252	0.252	0.000	0.000	0.000	0.000
15	A	15	SER	0	-0.049	-0.024	35.913	0.088	0.088	0.000	0.000	0.000	0.000
16	A	16	VAL	0	-0.042	-0.034	37.560	0.133	0.133	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.947	-0.958	38.789	-7.903	-7.903	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.872	-0.930	39.962	-7.595	-7.595	0.000	0.000	0.000	0.000
19	A	19	THR	0	-0.038	-0.021	35.501	-0.294	-0.294	0.000	0.000	0.000	0.000
20	A	20	THR	0	0.041	0.009	35.879	-0.089	-0.089	0.000	0.000	0.000	0.000
21	A	21	ALA	0	-0.016	0.009	31.901	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	22	THR	0	0.004	-0.004	33.655	-0.129	-0.129	0.000	0.000	0.000	0.000
23	A	23	PRO	0	-0.067	-0.031	33.077	-0.082	-0.082	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.881	0.937	26.001	11.637	11.637	0.000	0.000	0.000	0.000
25	A	25	THR	0	0.087	0.048	30.349	-0.189	-0.189	0.000	0.000	0.000	0.000
26	A	26	VAL	0	-0.019	-0.013	25.424	-0.353	-0.353	0.000	0.000	0.000	0.000
27	A	27	LEU	0	0.012	-0.014	27.333	-0.359	-0.359	0.000	0.000	0.000	0.000
28	A	28	SER	0	-0.053	-0.020	30.002	0.173	0.173	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.889	-0.934	33.170	-8.953	-8.953	0.000	0.000	0.000	0.000
30	A	30	SER	0	-0.049	-0.052	34.705	0.000	0.000	0.000	0.000	0.000	0.000
31	A	31	ALA	0	-0.023	0.008	37.787	0.223	0.223	0.000	0.000	0.000	0.000
32	A	32	HIS	0	0.006	0.010	38.283	0.259	0.259	0.000	0.000	0.000	0.000
33	A	33	PHE	0	-0.013	-0.016	42.064	0.099	0.099	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.878	-0.926	42.706	-7.450	-7.450	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.007	0.011	45.881	0.160	0.160	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.866	0.918	47.859	6.768	6.768	0.000	0.000	0.000	0.000
37	A	37	HIS	0	0.067	0.021	43.875	0.144	0.144	0.000	0.000	0.000	0.000
38	A	38	PRO	0	-0.021	0.004	42.278	0.005	0.005	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.013	0.018	43.589	0.134	0.134	0.000	0.000	0.000	0.000
40	A	40	ASN	0	0.031	0.015	40.923	-0.013	-0.013	0.000	0.000	0.000	0.000
41	A	41	THR	0	0.018	0.000	40.011	-0.274	-0.274	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.854	0.932	34.646	8.997	8.997	0.000	0.000	0.000	0.000
43	A	43	TRP	0	0.002	-0.012	39.493	0.028	0.028	0.000	0.000	0.000	0.000
44	A	44	THR	0	-0.028	-0.023	39.706	-0.127	-0.127	0.000	0.000	0.000	0.000
45	A	45	LEU	0	0.018	0.019	42.437	0.136	0.136	0.000	0.000	0.000	0.000
46	A	46	TRP	0	-0.019	-0.004	40.466	-0.066	-0.066	0.000	0.000	0.000	0.000
47	A	47	TYR	0	0.020	0.010	46.959	0.150	0.150	0.000	0.000	0.000	0.000
48	A	48	THR	0	0.004	-0.006	50.637	-0.073	-0.073	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.919	0.951	53.084	5.830	5.830	0.000	0.000	0.000	0.000
50	A	50	PRO	0	0.031	0.023	54.532	0.129	0.129	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.014	-0.017	56.548	-0.040	-0.040	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.050	-0.016	57.000	0.098	0.098	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.784	-0.895	53.953	-5.997	-5.997	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.887	0.935	55.716	5.175	5.175	0.000	0.000	0.000	0.000
55	A	55	SER	0	-0.078	-0.036	57.537	0.094	0.094	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.931	-0.961	53.274	-5.876	-5.876	0.000	0.000	0.000	0.000
57	A	57	SER	0	0.029	-0.024	49.523	-0.061	-0.061	0.000	0.000	0.000	0.000
58	A	58	TRP	0	-0.059	-0.043	48.639	0.105	0.105	0.000	0.000	0.000	0.000
59	A	59	SER	0	-0.008	-0.015	45.960	0.024	0.024	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.884	-0.890	47.247	-6.741	-6.741	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.147	-0.060	49.371	0.079	0.079	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.044	-0.021	47.353	0.024	0.024	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.959	0.981	47.030	6.583	6.583	0.000	0.000	0.000	0.000
64	A	64	PRO	0	-0.002	-0.009	42.271	0.057	0.057	0.000	0.000	0.000	0.000
65	A	65	VAL	0	-0.015	-0.027	43.095	-0.081	-0.081	0.000	0.000	0.000	0.000
66	A	66	THR	0	-0.013	0.005	42.450	-0.181	-0.181	0.000	0.000	0.000	0.000
67	A	67	SER	0	-0.067	-0.044	38.914	0.022	0.022	0.000	0.000	0.000	0.000
68	A	68	PHE	0	-0.012	0.009	38.637	-0.284	-0.284	0.000	0.000	0.000	0.000
69	A	69	GLN	0	0.057	0.021	37.189	0.053	0.053	0.000	0.000	0.000	0.000
70	A	70	THR	0	-0.047	-0.021	41.584	0.039	0.039	0.000	0.000	0.000	0.000
71	A	71	VAL	0	0.097	0.043	44.935	0.023	0.023	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.931	-0.962	47.837	-6.234	-6.234	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.888	-0.954	44.766	-6.982	-6.982	0.000	0.000	0.000	0.000
74	A	74	PHE	0	0.018	0.000	47.889	0.070	0.070	0.000	0.000	0.000	0.000
75	A	75	TRP	0	-0.015	-0.013	49.601	0.134	0.134	0.000	0.000	0.000	0.000
76	A	76	ALA	0	0.029	0.014	50.357	0.130	0.130	0.000	0.000	0.000	0.000
77	A	77	ILE	0	-0.059	-0.026	49.397	0.082	0.082	0.000	0.000	0.000	0.000
78	A	78	ILE	0	0.020	0.006	53.336	0.118	0.118	0.000	0.000	0.000	0.000
79	A	79	GLN	0	0.018	0.015	53.059	0.134	0.134	0.000	0.000	0.000	0.000
80	A	80	ASN	0	-0.129	-0.060	55.170	0.013	0.013	0.000	0.000	0.000	0.000
81	A	81	ILE	0	0.034	0.033	58.309	0.071	0.071	0.000	0.000	0.000	0.000
82	A	82	PRO	0	-0.032	-0.006	57.483	0.078	0.078	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.826	-0.960	56.490	-5.588	-5.588	0.000	0.000	0.000	0.000
84	A	84	PRO	0	-0.017	0.021	60.788	0.068	0.068	0.000	0.000	0.000	0.000
85	A	85	HIS	0	-0.101	-0.089	64.033	0.073	0.073	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.876	-0.923	63.761	-4.893	-4.893	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.034	0.014	59.582	-0.025	-0.025	0.000	0.000	0.000	0.000
88	A	88	PRO	0	-0.041	-0.020	61.497	0.084	0.084	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.044	-0.055	63.566	0.021	0.021	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.878	0.935	60.269	5.100	5.100	0.000	0.000	0.000	0.000
91	A	91	SER	0	0.071	0.041	57.332	-0.055	-0.055	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.833	-0.907	53.923	-5.820	-5.820	0.000	0.000	0.000	0.000
93	A	93	TYR	0	-0.035	0.007	51.999	-0.122	-0.122	0.000	0.000	0.000	0.000
94	A	94	HIS	1	0.828	0.930	48.383	6.395	6.395	0.000	0.000	0.000	0.000
95	A	95	VAL	0	0.053	0.042	45.757	-0.104	-0.104	0.000	0.000	0.000	0.000
96	A	96	PHE	0	0.018	0.020	43.732	0.091	0.091	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.902	0.932	34.723	8.547	8.547	0.000	0.000	0.000	0.000
98	A	98	ASN	0	-0.006	0.043	39.372	-0.328	-0.328	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.888	-0.922	39.374	-8.074	-8.074	0.000	0.000	0.000	0.000
100	A	100	VAL	0	-0.001	0.020	39.105	-0.206	-0.206	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.851	0.934	35.807	8.333	8.333	0.000	0.000	0.000	0.000
102	A	102	PRO	0	-0.019	0.007	40.806	-0.060	-0.060	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.738	-0.883	42.038	-7.055	-7.055	0.000	0.000	0.000	0.000
104	A	104	TRP	0	-0.077	-0.053	45.822	0.104	0.104	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.886	-0.937	46.895	-6.341	-6.341	0.000	0.000	0.000	0.000
106	A	106	ASP	-1	-0.891	-0.955	43.502	-7.308	-7.308	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.810	-0.935	44.636	-7.221	-7.221	0.000	0.000	0.000	0.000
108	A	108	ALA	0	0.007	0.015	46.157	0.015	0.015	0.000	0.000	0.000	0.000
109	A	109	ASN	0	-0.033	-0.039	40.985	-0.016	-0.016	0.000	0.000	0.000	0.000
110	A	110	ALA	0	-0.023	-0.010	43.174	-0.153	-0.153	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.900	0.963	42.681	7.312	7.312	0.000	0.000	0.000	0.000
112	A	112	GLY	0	0.075	0.053	46.586	0.063	0.063	0.000	0.000	0.000	0.000
113	A	113	GLY	0	-0.101	-0.057	49.519	0.119	0.119	0.000	0.000	0.000	0.000
114	A	114	LYS	1	0.898	0.964	51.109	5.980	5.980	0.000	0.000	0.000	0.000
115	A	115	TRP	0	-0.016	-0.016	53.670	0.122	0.122	0.000	0.000	0.000	0.000
116	A	116	SER	0	-0.016	-0.027	56.206	-0.072	-0.072	0.000	0.000	0.000	0.000
117	A	117	PHE	0	0.011	0.002	56.965	0.093	0.093	0.000	0.000	0.000	0.000
118	A	118	GLN	0	0.030	0.022	61.955	-0.048	-0.048	0.000	0.000	0.000	0.000
119	A	119	LEU	0	0.053	0.020	64.755	0.105	0.105	0.000	0.000	0.000	0.000
120	A	120	ARG	1	0.807	0.900	66.771	4.480	4.480	0.000	0.000	0.000	0.000
121	A	121	GLY	0	-0.015	0.001	69.997	0.048	0.048	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.945	0.963	69.938	4.380	4.380	0.000	0.000	0.000	0.000
123	A	123	GLY	0	0.032	0.003	69.507	0.063	0.063	0.000	0.000	0.000	0.000
124	A	124	ALA	0	-0.029	-0.016	68.133	0.029	0.029	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.728	-0.832	65.752	-4.794	-4.794	0.000	0.000	0.000	0.000
126	A	126	ILE	0	-0.050	-0.012	63.819	-0.040	-0.040	0.000	0.000	0.000	0.000
127	A	127	ASP	-1	-0.788	-0.930	60.359	-5.271	-5.271	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.845	-0.924	59.453	-5.304	-5.304	0.000	0.000	0.000	0.000
129	A	129	LEU	0	-0.059	-0.019	59.162	-0.089	-0.089	0.000	0.000	0.000	0.000
130	A	130	TRP	0	0.003	0.006	57.145	-0.051	-0.051	0.000	0.000	0.000	0.000
131	A	131	LEU	0	0.012	0.002	54.507	-0.099	-0.099	0.000	0.000	0.000	0.000
132	A	132	ARG	1	0.961	0.980	54.769	5.391	5.391	0.000	0.000	0.000	0.000
133	A	133	THR	0	-0.018	-0.004	54.833	-0.063	-0.063	0.000	0.000	0.000	0.000
134	A	134	LEU	0	-0.029	-0.025	52.913	-0.102	-0.102	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.022	-0.017	50.429	-0.135	-0.135	0.000	0.000	0.000	0.000
136	A	136	ALA	0	0.027	0.019	49.700	-0.149	-0.149	0.000	0.000	0.000	0.000
137	A	137	VAL	0	-0.016	-0.010	49.938	-0.114	-0.114	0.000	0.000	0.000	0.000
138	A	138	ILE	0	-0.100	-0.036	45.697	-0.143	-0.143	0.000	0.000	0.000	0.000
139	A	139	GLY	0	0.020	-0.025	45.392	-0.225	-0.225	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.928	-0.966	46.401	-6.108	-6.108	0.000	0.000	0.000	0.000
141	A	141	THR	0	-0.070	-0.038	45.589	0.096	0.096	0.000	0.000	0.000	0.000
142	A	142	ILE	0	-0.040	-0.008	47.729	0.084	0.084	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.879	-0.932	47.474	-6.729	-6.729	0.000	0.000	0.000	0.000
144	A	144	GLU	-1	-1.059	-1.037	49.565	-5.717	-5.717	0.000	0.000	0.000	0.000
145	A	145	ASP	-1	-0.902	-0.968	50.127	-6.069	-6.069	0.000	0.000	0.000	0.000
146	A	146	ASP	-1	-0.818	-0.912	46.049	-7.083	-7.083	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.030	0.001	44.543	-0.147	-0.147	0.000	0.000	0.000	0.000
148	A	148	GLN	0	-0.050	-0.030	45.179	-0.216	-0.216	0.000	0.000	0.000	0.000
149	A	149	ILE	0	-0.021	-0.006	47.870	0.028	0.028	0.000	0.000	0.000	0.000
150	A	150	ASN	0	-0.051	-0.051	43.937	-0.100	-0.100	0.000	0.000	0.000	0.000
151	A	151	GLY	0	-0.025	-0.032	44.784	-0.180	-0.180	0.000	0.000	0.000	0.000
152	A	152	VAL	0	0.002	0.019	47.262	0.154	0.154	0.000	0.000	0.000	0.000
153	A	153	VAL	0	-0.005	-0.017	49.941	-0.108	-0.108	0.000	0.000	0.000	0.000
154	A	154	LEU	0	0.006	0.020	52.598	0.122	0.122	0.000	0.000	0.000	0.000
155	A	155	SER	0	-0.006	-0.022	55.495	-0.077	-0.077	0.000	0.000	0.000	0.000
156	A	156	ILE	0	-0.022	0.035	57.841	0.117	0.117	0.000	0.000	0.000	0.000
157	A	157	ARG	1	0.929	0.945	58.488	5.387	5.387	0.000	0.000	0.000	0.000
158	A	158	LYS	1	0.977	0.981	63.978	4.643	4.643	0.000	0.000	0.000	0.000
159	A	159	GLY	0	-0.030	-0.013	67.515	0.048	0.048	0.000	0.000	0.000	0.000
160	A	160	GLY	0	-0.008	-0.019	67.115	0.067	0.067	0.000	0.000	0.000	0.000
161	A	161	ASN	0	-0.025	0.010	63.055	-0.034	-0.034	0.000	0.000	0.000	0.000
162	A	162	LYS	1	0.877	0.918	60.547	5.256	5.256	0.000	0.000	0.000	0.000
163	A	163	PHE	0	0.001	0.025	57.867	-0.082	-0.082	0.000	0.000	0.000	0.000
164	A	164	ALA	0	0.004	-0.034	54.457	0.045	0.045	0.000	0.000	0.000	0.000
165	A	165	LEU	0	0.007	0.027	51.842	-0.040	-0.040	0.000	0.000	0.000	0.000
166	A	166	TRP	0	-0.051	-0.020	48.303	0.075	0.075	0.000	0.000	0.000	0.000
167	A	167	THR	0	0.067	0.033	48.818	-0.131	-0.131	0.000	0.000	0.000	0.000
168	A	168	LYS	1	0.916	0.963	41.506	7.636	7.636	0.000	0.000	0.000	0.000
169	A	169	SER	0	-0.037	-0.047	45.862	-0.097	-0.097	0.000	0.000	0.000	0.000
170	A	170	GLU	-1	-0.867	-0.953	47.871	-6.095	-6.095	0.000	0.000	0.000	0.000
171	A	171	ASP	-1	-0.814	-0.898	50.617	-5.873	-5.873	0.000	0.000	0.000	0.000
172	A	172	LYS	1	0.923	0.940	53.109	5.816	5.816	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.927	-0.949	56.525	-5.520	-5.520	0.000	0.000	0.000	0.000
174	A	174	PRO	0	-0.064	-0.024	54.026	0.147	0.147	0.000	0.000	0.000	0.000
175	A	175	LEU	0	0.104	0.070	53.269	0.085	0.085	0.000	0.000	0.000	0.000
176	A	176	LEU	0	-0.050	-0.022	56.951	0.087	0.087	0.000	0.000	0.000	0.000
177	A	177	ARG	1	0.915	0.961	58.265	5.577	5.577	0.000	0.000	0.000	0.000
178	A	178	ILE	0	0.052	0.042	54.669	0.122	0.122	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.028	0.010	58.861	0.056	0.056	0.000	0.000	0.000	0.000
180	A	180	GLY	0	-0.030	-0.011	60.347	0.083	0.083	0.000	0.000	0.000	0.000
181	A	181	LYS	1	0.922	0.941	60.492	5.419	5.419	0.000	0.000	0.000	0.000
182	A	182	PHE	0	0.036	0.004	55.245	0.099	0.099	0.000	0.000	0.000	0.000
183	A	183	LYS	1	0.936	0.978	61.186	4.884	4.884	0.000	0.000	0.000	0.000
184	A	184	GLN	0	-0.029	-0.019	64.300	0.068	0.068	0.000	0.000	0.000	0.000
185	A	185	VAL	0	0.004	0.010	60.855	0.071	0.071	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.025	-0.011	61.523	0.023	0.023	0.000	0.000	0.000	0.000
187	A	187	LYS	1	0.821	0.889	65.138	4.781	4.781	0.000	0.000	0.000	0.000
188	A	188	LEU	0	-0.100	-0.022	67.180	0.074	0.074	0.000	0.000	0.000	0.000
189	A	189	THR	0	-0.032	-0.035	70.030	0.029	0.029	0.000	0.000	0.000	0.000
190	A	190	ASP	-1	-0.885	-0.958	72.629	-4.413	-4.413	0.000	0.000	0.000	0.000
191	A	191	ASP	-1	-0.839	-0.905	72.436	-4.347	-4.347	0.000	0.000	0.000	0.000
192	A	192	GLY	0	-0.021	-0.017	69.753	-0.049	-0.049	0.000	0.000	0.000	0.000
193	A	193	HIS	1	0.896	0.922	66.821	4.716	4.716	0.000	0.000	0.000	0.000
194	A	194	LEU	0	-0.039	-0.015	62.072	-0.052	-0.052	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.902	-0.914	59.201	-5.392	-5.392	0.000	0.000	0.000	0.000
196	A	196	PHE	0	-0.012	0.007	59.196	-0.088	-0.088	0.000	0.000	0.000	0.000
197	A	197	PHE	0	0.043	-0.007	56.824	0.055	0.055	0.000	0.000	0.000	0.000
198	A	198	PRO	0	0.030	0.033	53.886	-0.088	-0.088	0.000	0.000	0.000	0.000
199	A	199	HIS	0	0.058	0.017	49.339	0.070	0.070	0.000	0.000	0.000	0.000
200	A	200	SER	0	0.021	0.011	51.419	-0.009	-0.009	0.000	0.000	0.000	0.000
201	A	201	SER	0	-0.086	-0.071	53.416	0.044	0.044	0.000	0.000	0.000	0.000
202	A	202	ALA	0	0.013	0.016	50.603	0.083	0.083	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.020	0.021	48.251	0.022	0.022	0.000	0.000	0.000	0.000
204	A	204	GLY	0	0.054	0.029	50.947	-0.023	-0.023	0.000	0.000	0.000	0.000
205	A	205	ARG	1	0.895	0.979	53.978	5.364	5.364	0.000	0.000	0.000	0.000
206	A	206	HIS	0	-0.005	-0.014	56.688	0.100	0.100	0.000	0.000	0.000	0.000
207	A	207	PRO	0	-0.027	0.002	55.750	0.096	0.096	0.000	0.000	0.000	0.000
208	A	208	GLN	0	0.032	-0.004	59.002	-0.041	-0.041	0.000	0.000	0.000	0.000
209	A	209	PRO	0	-0.025	-0.002	58.740	-0.073	-0.073	0.000	0.000	0.000	0.000
210	A	210	SER	0	-0.032	-0.049	59.111	-0.111	-0.111	0.000	0.000	0.000	0.000
211	A	211	ILE	0	0.009	0.005	61.404	0.085	0.085	0.000	0.000	0.000	0.000
212	A	212	THR	0	-0.064	-0.032	63.296	-0.105	-0.105	0.000	0.000	0.000	0.000
213	A	213	LEU	-1	-0.880	-0.891	65.853	-4.731	-4.731	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1:MET)